diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 50 |
1 files changed, 35 insertions, 15 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index ba93ca219c..c96f663a11 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -31,6 +31,10 @@ class Nwchem(Package): variant("openmp", default=False, description="Enables OpenMP support") variant("mpipr", default=False, description="Enables ARMCI with progress rank") variant("fftw3", default=False, description="Link against the FFTW library") + variant("libxc", default=False, description="Support additional functionals via libxc") + variant( + "elpa", default=False, description="Enable optimised diagonalisation routines from ELPA" + ) # This patch is for the modification of the build system (e.g. compiler flags) and # Fortran syntax to enable the compilation with Fujitsu compilers. The modification @@ -52,7 +56,9 @@ class Nwchem(Package): depends_on("lapack") depends_on("mpi") depends_on("scalapack") - depends_on("fftw-api") + depends_on("fftw-api@3", when="+fftw3") + depends_on("libxc", when="+libxc") + depends_on("elpa", when="+elpa") depends_on("python@3:3.9", type=("build", "link", "run"), when="@:7.0.2") depends_on("python@3", type=("build", "link", "run"), when="@7.2.0:") @@ -65,20 +71,22 @@ class Nwchem(Package): args = [] args.extend( [ - "NWCHEM_TOP=%s" % self.stage.source_path, + f"NWCHEM_TOP={self.stage.source_path}", # NWCHEM is picky about FC and CC. They should NOT be full path. # see https://nwchemgit.github.io/Special_AWCforum/sp/id7524 - "CC=%s" % os.path.basename(spack_cc), - "FC=%s" % os.path.basename(spack_fc), + f"CC={os.path.basename(spack_cc)}", + f"FC={os.path.basename(spack_fc)}", "USE_MPI=y", - "PYTHONVERSION=%s" % spec["python"].version.up_to(2), - "BLASOPT=%s" % ((lapack + blas).ld_flags), - "LAPACK_LIB=%s" % lapack.ld_flags, - "SCALAPACK_LIB=%s" % scalapack.ld_flags, + "USE_MPIF=y", + "PYTHONVERSION={}".format(spec["python"].version.up_to(2)), + f"BLASOPT={(lapack + blas).ld_flags}", + f"LAPACK_LIB={lapack.ld_flags}", + f"SCALAPACK_LIB={scalapack.ld_flags}", "USE_NOIO=Y", # skip I/O algorithms "MRCC_METHODS=y", # TCE extra module "IPCCSD=y", # TCE extra module "EACCSD=y", # TCE extra module + "CCSDTQ=y", # TCE extra module "V=1", # verbose build ] ) @@ -93,10 +101,10 @@ class Nwchem(Package): # TODO: query if blas/lapack/scalapack uses 64bit Ints # A flag to distinguish between 32bit and 64bit integers in linear # algebra (Blas, Lapack, Scalapack) - use_32_bit_lin_alg = True + use_32_bit_lin_alg = True if "~ilp64" in self.spec["blas"] else False if use_32_bit_lin_alg: - args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4"]) + args.extend(["USE_64TO32=y", "BLAS_SIZE=4", "SCALAPACK_SIZE=4", "USE_MPIF4=y"]) else: args.extend(["BLAS_SIZE=8", "SCALAPACK_SIZE=8"]) @@ -106,19 +114,31 @@ class Nwchem(Package): else: target = "LINUX64" - args.extend(["NWCHEM_TARGET=%s" % target]) + args.extend([f"NWCHEM_TARGET={target}"]) - if "+openmp" in spec: + if spec.satisfies("+openmp"): args.extend(["USE_OPENMP=y"]) - if "+mpipr" in spec: + if spec.satisfies("+mpipr"): args.extend(["ARMCI_NETWORK=MPI-PR"]) - if "+fftw3" in spec: + if spec.satisfies("+fftw3"): args.extend(["USE_FFTW3=y"]) - args.extend(["LIBFFTW3=%s" % fftw.ld_flags]) + args.extend([f"LIBFFTW3={fftw.ld_flags}"]) args.extend(["FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include)]) + if spec.satisfies("+libxc"): + args.extend([f"LIBXC_LIB={0}".format(spec["libxc"].libs.ld_flags)]) + args.extend([f"LIBXC_INCLUDE={0}".format(spec["libxc"].prefix.include)]) + + if spec.satisfies("+elpa"): + elpa = spec["elpa"] + args.extend([f"ELPA={elpa.libs.ld_flags} -I{elpa.prefix.include}"]) + if use_32_bit_lin_alg: + args.extend(["ELPA_SIZE=4"]) + else: + args.extend(["ELPA_SIZE=8"]) + with working_dir("src"): make("nwchem_config", *args) if use_32_bit_lin_alg: |